1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane

C9H17Cl2IO3 — CID 114775130

IUPAC1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane
SMILESCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C9H17Cl2IO3/c1-13-2-3-14-4-5-15-9(7-11)8(12)6-10/h8-9H,2-7H2,1H3
InChIKeyMKMJPGOJQDBLJZ-UHFFFAOYSA-N
MW371.04 g/mol
LogP2.32
Rot. Bonds10

About 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane

1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane (PubChem CID 114775130) has the molecular formula C9H17Cl2IO3 and a molecular weight of 371.04 g/mol. Its IUPAC name is 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane.

Molecular Properties

Compound Name1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane
PubChem CID114775130
Molecular FormulaC9H17Cl2IO3
Molecular Weight371.04 g/mol
Exact Mass369.96
IUPAC Name1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane
SMILESCOCCOCCOC(CCl)C(I)CCl
InChIInChI=1S/C9H17Cl2IO3/c1-13-2-3-14-4-5-15-9(7-11)8(12)6-10/h8-9H,2-7H2,1H3
InChIKeyMKMJPGOJQDBLJZ-UHFFFAOYSA-N
XLogP2.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.04
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane?
The IUPAC name of 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane (CID 114775130) is 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane.
What is the SMILES notation for 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane?
The canonical SMILES for 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane is COCCOCCOC(CCl)C(I)CCl.
What is the InChIKey of 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane?
The InChIKey is MKMJPGOJQDBLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17Cl2IO3/c1-13-2-3-14-4-5-15-9(7-11)8(12)6-10/h8-9H,2-7H2,1H3.
What are the key properties of 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane?
1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane has a molecular weight of 371.04 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-iodo-3-[2-(2-methoxyethoxy)ethoxy]butane is sourced from PubChem (CID 114775130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).